4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine

C21H28N2 — CID 24901525

IUPAC4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine
SMILESCc1ccc2c(c1C)CN(CCCCN)CC2c1ccccc1
InChIInChI=1S/C21H28N2/c1-16-10-11-19-20(17(16)2)14-23(13-7-6-12-22)15-21(19)18-8-4-3-5-9-18/h3-5,8-11,21H,6-7,12-15,22H2,1-2H3
InChIKeyAAIKGCSLPGZECI-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.99
Rot. Bonds5

About 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine

4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine (PubChem CID 24901525) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine
PubChem CID24901525
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine
SMILESCc1ccc2c(c1C)CN(CCCCN)CC2c1ccccc1
InChIInChI=1S/C21H28N2/c1-16-10-11-19-20(17(16)2)14-23(13-7-6-12-22)15-21(19)18-8-4-3-5-9-18/h3-5,8-11,21H,6-7,12-15,22H2,1-2H3
InChIKeyAAIKGCSLPGZECI-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
1-(1-Naphthylmethyl)piperazine
CID 701891
1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 100137
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
9,10-Anthracenedimethanamine, N,N'-bis(2-(dimethylamino)ethyl)-
CID 60242
(1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 1382087
7-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10375551
7-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 13805378
7-Cyano-1,2,3,4-tetrahydroisoquinoline
CID 10176243
2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 3057770
3-(3,4-Dimethylphenyl)piperidine
CID 10103976
1-(1-Phenyl-2-o-tolylethyl)piperazine
CID 44414708

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine?
The IUPAC name of 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine (CID 24901525) is 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine.
What is the SMILES notation for 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine?
The canonical SMILES for 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine is Cc1ccc2c(c1C)CN(CCCCN)CC2c1ccccc1.
What is the InChIKey of 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine?
The InChIKey is AAIKGCSLPGZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-16-10-11-19-20(17(16)2)14-23(13-7-6-12-22)15-21(19)18-8-4-3-5-9-18/h3-5,8-11,21H,6-7,12-15,22H2,1-2H3.
What are the key properties of 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine?
4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine has a molecular weight of 308.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine is sourced from PubChem (CID 24901525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).